3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride

C35H41Cl2F3N4O — CID 129186101

About 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride

3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride (PubChem CID 129186101) has the molecular formula C35H41Cl2F3N4O and a molecular weight of 661.64 g/mol. Its IUPAC name is 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride
• PubChem CID: 129186101
• Molecular Formula: C35H41Cl2F3N4O
• Molecular Weight: 661.64 g/mol
• Exact Mass: 660.26
• IUPAC Name: 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride
• SMILES: Cl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CCCN(Cc5ccccc5Cl)C4)CC3)ccc21
• InChI: InChI=1S/C35H40ClF3N4O.ClH/c36-32-6-2-1-5-28(32)23-42-17-3-13-34(25-42)14-19-41(20-15-34)22-26-7-12-33-30(21-26)31(24-43(33)18-4-16-40)27-8-10-29(11-9-27)44-35(37,38)39;/h1-2,5-12,21,24H,3-4,13-20,22-23,25,40H2;1H
• InChIKey: WBTXZVLCGHLJPF-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 46.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.64
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride?

The IUPAC name of 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride (CID 129186101) is 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride.

What is the SMILES notation for 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride?

The canonical SMILES for 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride is Cl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CCCN(Cc5ccccc5Cl)C4)CC3)ccc21.

What is the InChIKey of 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride?

The InChIKey is WBTXZVLCGHLJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClF3N4O.ClH/c36-32-6-2-1-5-28(32)23-42-17-3-13-34(25-42)14-19-41(20-15-34)22-26-7-12-33-30(21-26)31(24-43(33)18-4-16-40)27-8-10-29(11-9-27)44-35(37,38)39;/h1-2,5-12,21,24H,3-4,13-20,22-23,25,40H2;1H.

What are the key properties of 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride?

3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride has a molecular weight of 661.64 g/mol, XLogP of 8.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 129186101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).